2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol

C28H30Cl2N2O2 — CID 4167233

IUPAC2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol
SMILESCOc1ccc2c(c1)nc(-c1ccc(Cl)cc1Cl)n2-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H30Cl2N2O2/c1-27(2,3)20-13-17(14-21(25(20)33)28(4,5)6)32-24-11-9-18(34-7)15-23(24)31-26(32)19-10-8-16(29)12-22(19)30/h8-15,33H,1-7H3
InChIKeyWGKUNHJXIMFPPE-UHFFFAOYSA-N
MW497.47 g/mol
LogP8.31
Rot. Bonds3

About 2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol

2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol (PubChem CID 4167233) has the molecular formula C28H30Cl2N2O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol
PubChem CID4167233
Molecular FormulaC28H30Cl2N2O2
Molecular Weight497.47 g/mol
Exact Mass496.17
IUPAC Name2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol
SMILESCOc1ccc2c(c1)nc(-c1ccc(Cl)cc1Cl)n2-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H30Cl2N2O2/c1-27(2,3)20-13-17(14-21(25(20)33)28(4,5)6)32-24-11-9-18(34-7)15-23(24)31-26(32)19-10-8-16(29)12-22(19)30/h8-15,33H,1-7H3
InChIKeyWGKUNHJXIMFPPE-UHFFFAOYSA-N
XLogP8.31
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol (CID 4167233) is 2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol is COc1ccc2c(c1)nc(-c1ccc(Cl)cc1Cl)n2-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol?
The InChIKey is WGKUNHJXIMFPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O2/c1-27(2,3)20-13-17(14-21(25(20)33)28(4,5)6)32-24-11-9-18(34-7)15-23(24)31-26(32)19-10-8-16(29)12-22(19)30/h8-15,33H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol?
2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol has a molecular weight of 497.47 g/mol, XLogP of 8.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(2,4-dichlorophenyl)-5-methoxybenzimidazol-1-yl]phenol is sourced from PubChem (CID 4167233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).